Magnesium in PDB 3iiv: Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series

The structure of Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series, PDB code: 3iiv was solved by O.Khersonsky, O.Dym, D.S.Tawfik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.770, 82.324, 175.400, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 24.7

The binding sites of Magnesium atom in the Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series (pdb code 3iiv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series, PDB code: 3iiv:

Magnesium binding site 1 out of 1 in the Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg264 b:56.7 occ:1.00 OE2 B:GLU101 3.1 20.5 1.0 OE1 B:GLU101 3.2 16.8 1.0 NZ B:LYS222 3.4 23.0 1.0 CD B:GLU101 3.5 17.3 1.0 O B:HOH300 3.5 26.2 1.0 CE B:LYS222 3.7 19.7 1.0 OG B:SER48 3.7 20.4 1.0 CD B:LYS222 3.8 18.2 1.0 CD1 B:TYR128 4.2 12.3 1.0 CE1 B:TYR128 4.2 10.5 1.0 CB B:ALA9 4.3 12.7 1.0 O B:HOH390 4.4 32.1 1.0 CB B:SER48 4.6 14.2 1.0 CB B:TRP50 4.7 16.2 1.0 O B:HOH275 4.8 29.0 1.0 O B:HOH278 4.8 32.4 1.0 NE2 B:HIS201 4.9 14.8 1.0 CE3 B:TRP50 4.9 19.3 1.0

O.Khersonsky, D.Rothlisberger, O.Dym, S.Albeck, C.J.Jackson, D.Baker, D.S.Tawfik. Evolutionary Optimization of Computationally Designed Enzymes: Kemp Eliminases of the KE07 Series. J.Mol.Biol. V. 396 1025 2010.
ISSN: ISSN 0022-2836
PubMed: 20036254
DOI: 10.1016/J.JMB.2009.12.031